methyl (E)-7-[2-(benzylcarbamoyloxymethyl)-3,5-dihydroxycyclopentyl]hept-5-enoate

C22H31NO6 — CID 22613238

IUPACmethyl (E)-7-[2-(benzylcarbamoyloxymethyl)-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C/CC1C(O)CC(O)C1COC(=O)NCc1ccccc1
InChIInChI=1S/C22H31NO6/c1-28-21(26)12-8-3-2-7-11-17-18(20(25)13-19(17)24)15-29-22(27)23-14-16-9-5-4-6-10-16/h2,4-7,9-10,17-20,24-25H,3,8,11-15H2,1H3,(H,23,27)/b7-2+
InChIKeyLFFNSAGQKMGKTE-FARCUNLSSA-N
MW405.49 g/mol
LogP2.56
Rot. Bonds10

About methyl (E)-7-[2-(benzylcarbamoyloxymethyl)-3,5-dihydroxycyclopentyl]hept-5-enoate

methyl (E)-7-[2-(benzylcarbamoyloxymethyl)-3,5-dihydroxycyclopentyl]hept-5-enoate (PubChem CID 22613238) has the molecular formula C22H31NO6 and a molecular weight of 405.49 g/mol. Its IUPAC name is methyl (E)-7-[2-(benzylcarbamoyloxymethyl)-3,5-dihydroxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[2-(benzylcarbamoyloxymethyl)-3,5-dihydroxycyclopentyl]hept-5-enoate
PubChem CID22613238
Molecular FormulaC22H31NO6
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Namemethyl (E)-7-[2-(benzylcarbamoyloxymethyl)-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C/CC1C(O)CC(O)C1COC(=O)NCc1ccccc1
InChIInChI=1S/C22H31NO6/c1-28-21(26)12-8-3-2-7-11-17-18(20(25)13-19(17)24)15-29-22(27)23-14-16-9-5-4-6-10-16/h2,4-7,9-10,17-20,24-25H,3,8,11-15H2,1H3,(H,23,27)/b7-2+
InChIKeyLFFNSAGQKMGKTE-FARCUNLSSA-N
XLogP2.56
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (E)-7-[2-(benzylcarbamoyloxymethyl)-3,5-dihydroxycyclopentyl]hept-5-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-7-[3,5-dihydroxy-2-(phenylcarbamoyloxymethyl)cyclopentyl]hept-5-enoic acid
CID 22613240
methyl (Z)-7-[(1R,2R,3R,5S)-3-amino-5-hydroxy-2-(5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 90434779
methyl 7-[2-(benzylcarbamothioyloxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 86585190
methyl (Z)-7-[(1S,2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3-phenylcyclopentyl]hept-5-enoate
CID 67796464
methyl (Z)-7-[3,5-dihydroxy-2-[(E)-2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoate
CID 164511264
O-[[(1S,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]methyl] N-[(3-chlorophenyl)methyl]carbamothioate
CID 173220311
methyl 8-phenyloct-5-enoate
CID 54063432
7-[(1R,2R,3R,4S)-3-(2-phenylethylcarbamoyloxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54268685
methyl (Z)-7-[(2R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-oxo-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 6434686
O-[[(1S,2R)-3,5-dihydroxy-2-[7-(2-hydroxyethylamino)-7-oxohept-2-enyl]cyclopentyl]methyl] N-[(3-chlorophenyl)methyl]carbamothioate
CID 90720309
2-hydroxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70946574
propyl (E)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 21057375

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[2-(benzylcarbamoyloxymethyl)-3,5-dihydroxycyclopentyl]hept-5-enoate?
The IUPAC name of methyl (E)-7-[2-(benzylcarbamoyloxymethyl)-3,5-dihydroxycyclopentyl]hept-5-enoate (CID 22613238) is methyl (E)-7-[2-(benzylcarbamoyloxymethyl)-3,5-dihydroxycyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (E)-7-[2-(benzylcarbamoyloxymethyl)-3,5-dihydroxycyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (E)-7-[2-(benzylcarbamoyloxymethyl)-3,5-dihydroxycyclopentyl]hept-5-enoate is COC(=O)CCC/C=C/CC1C(O)CC(O)C1COC(=O)NCc1ccccc1.
What is the InChIKey of methyl (E)-7-[2-(benzylcarbamoyloxymethyl)-3,5-dihydroxycyclopentyl]hept-5-enoate?
The InChIKey is LFFNSAGQKMGKTE-FARCUNLSSA-N. The full InChI is InChI=1S/C22H31NO6/c1-28-21(26)12-8-3-2-7-11-17-18(20(25)13-19(17)24)15-29-22(27)23-14-16-9-5-4-6-10-16/h2,4-7,9-10,17-20,24-25H,3,8,11-15H2,1H3,(H,23,27)/b7-2+.
What are the key properties of methyl (E)-7-[2-(benzylcarbamoyloxymethyl)-3,5-dihydroxycyclopentyl]hept-5-enoate?
methyl (E)-7-[2-(benzylcarbamoyloxymethyl)-3,5-dihydroxycyclopentyl]hept-5-enoate has a molecular weight of 405.49 g/mol, XLogP of 2.56, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[2-(benzylcarbamoyloxymethyl)-3,5-dihydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 22613238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).